General Information of the Compound
| Compound ID |
CP0568871
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| Compound Name |
(3R,4R)-5,5-difluoro-4-methoxy-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
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| Structure |
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| Formula |
C28H36F2N6O4S
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| Molecular Weight |
590.697
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| Canonical SMILES |
CO[C@@H]1[C@H](O)CN(CC1(F)F)c1nccc(Nc2cc3c(ccc(N4C[C@H](CS(C)(=O)=O)[C@H]4C)c3cn2)C(C)C)n1
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| InChI |
InChI=1S/C28H36F2N6O4S/c1-16(2)19-6-7-22(36-12-18(17(36)3)14-41(5,38)39)21-11-32-25(10-20(19)21)33-24-8-9-31-27(34-24)35-13-23(37)26(40-4)28(29,30)15-35/h6-11,16-18,23,26,37H,12-15H2,1-5H3,(H,31,32,33,34)/t17-,18-,23-,26-/m1/s1
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| InChIKey |
OXCAPCKBQKXXCL-JJMBJGOUSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00922, Epidermal growth factor receptor
Cell-based Assay